Page 32 - COVID Newsletter 11 June

Virtual screening of curcumin and its analogs against spike surface
glycoprotein of SARS-CoV-2 and SARS-CoV
COVID-19, a new pandemic caused by SARS-CoV-2, was first identified in 2019 in Wuhan, China. The novel coronavirus SARS-CoV-2 and the 2002 SARS-CoV have 74% identity and use similar mechanisms to gain entry into the cell. Both the viruses enter the host cell by binding of the viral spike glycoprotein to the host receptor, angiotensin converting enzyme 2 (ACE2). Targeting entry of the virus has a better advantage than inhibiting the later stages of the viral life cycle.
The crystal structure of the SARS-CoV (6CRV: full length S protein) and SARS-CoV-2
Spike proteins (6M0J: Receptor binding domain, RBD) was used to determine potential
small molecule inhibitors. Curcumin, a naturally occurring phytochemical in Curcuma longa,
is known to have broad pharmacological properties. In the present study, curcumin and
its derivatives were docked, using Autodock 4.2, onto the 6CRV and 6M0J to study their capability to act as inhibitors of the spike protein and thereby viral entry. The curcumin and its derivatives displayed binding energies, ΔG, ranging from -10.98 to -5.12 kcal/mol (6CRV) and -10.01 to -5.33 kcal/mol (6M0J).
The least binding energy was seen in bis-demethoxycurcumin with ΔG = -10.98 kcal/mol (6CRV) and -10.01 kcal/mol (6M0J). A good binding energy, drug likeness, and efficient pharmacokinetic parameters suggest the potential of curcumin and few of its derivatives as SARS-CoV-2 spike protein inhibitors. However, further research is necessary to investigate the ability of these compounds as viral entry inhibitors.
Contact Info: prashanthi.bt.ls@msruas.ac.in
VOL. IV ISSUE 4
Website Link:
http://www.iisertirupati.ac.in/research/publication/2021.php
https://europepmc.org/backend/ptpmcrender. fcgi?accid=PMC7784829&blobtype=pdf
IISER Tirupati reviews “Global efforts on vaccines for COVID-19”
COVID-19 has turned into a pandemic. It spreads through droplet transmission of the
new coronavirus SARS-CoV-2. It is an RNA virus displaying a spike protein as the major surface protein with significant sequence similarity to SARS-CoV which causes severe acute respiratory syndrome. The receptor binding domain of the spike protein interacts with the human angiotensin converting enzyme 2 and is considered as the antigenic determinant for stimulating an immune response. This review describes the key genetic features that are being considered for generating vaccine candidates by employing innovative technologies. It also highlights the global efforts being undertaken to deliver vaccines for COVID-19 through unprecedented international cooperation and future challenges post development.
Contact Info: raju.mukherjee@iisertirupati.ac.in
VIGYAN PRASAR 28
NATION’S S&T EFFORTS AGAINST COVID-19